HMDB0067432 RDKit 3D TG(i-21:0/i-22:0/13:0) 179178 0 0 0 0 0 0 0 0999 V2000 3.9102 -4.6116 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -5.9646 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -6.1432 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 -7.4860 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 -7.7689 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 -9.0981 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 -9.4971 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 -9.1945 -2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 -7.7531 -2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -7.5692 -2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 -6.2780 -2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 -5.4236 -3.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 -4.7080 -3.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 -5.2662 -4.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 -3.2939 -3.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -2.4749 -4.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -2.7111 -3.3256 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7108 -2.4764 -1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 -2.7805 -0.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 -2.5323 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 -2.0271 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 -2.8261 1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 -2.1774 2.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -0.6753 2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 -0.0783 3.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 1.4223 3.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 1.9654 2.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 3.4398 2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 4.2170 3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 4.1657 3.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 2.9547 3.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 2.1808 5.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 3.0222 6.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3579 2.3047 7.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 1.6985 8.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 2.6422 8.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 1.9242 8.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 0.8499 7.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 0.1757 8.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -0.4678 9.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 1.1240 8.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -1.8770 -3.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 -2.1557 -4.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 -3.3229 -4.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 -1.0556 -4.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -1.4770 -5.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -0.3348 -5.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 0.2053 -4.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 1.3362 -4.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3842 1.9940 -3.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 2.7013 -2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 3.8856 -2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 3.8163 -3.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 2.9945 -2.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2855 2.9596 -3.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 2.1167 -2.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 1.9305 -3.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 3.0226 -3.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 4.2114 -4.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 5.1719 -4.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2759 5.6583 -2.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 6.6311 -2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7470 6.2115 -3.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 5.8568 -4.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 5.0115 -2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9941 -4.6839 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 -3.8594 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 -4.2427 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 -6.7486 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 -5.9913 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 -6.0625 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 -5.3544 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -8.2332 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -7.7705 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -6.9287 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -7.6257 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -9.2797 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -9.8863 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 -10.6678 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 -9.2626 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 -9.8216 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -9.4193 -2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3904 -7.7312 -3.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -6.9706 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 -8.0792 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 -8.2696 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 -6.4577 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 -5.5653 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -6.0177 -4.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4735 -4.6600 -3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -1.4056 -4.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 -2.7286 -5.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -3.7790 -3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -3.1239 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 -1.4079 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -3.9196 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 -2.4113 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -2.4677 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 -2.5362 3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 -0.3790 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 -0.3750 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -0.4957 4.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -0.4488 3.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 1.7006 3.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 1.7835 4.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 1.4129 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 1.6458 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 3.7670 2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 3.7251 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 5.3112 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 4.0832 4.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 5.0134 4.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6729 4.5946 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 2.3107 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 3.3029 3.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 1.6338 5.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 1.3868 5.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 3.9620 6.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 3.3366 6.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 3.0288 8.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 1.5114 7.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 0.8417 7.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 1.2197 9.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 3.1220 7.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 3.4968 8.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 2.7203 8.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 1.5952 9.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 1.2315 6.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 0.0785 7.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -0.6117 7.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -1.2292 10.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 0.2500 10.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -1.0381 9.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 0.4931 9.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 1.6230 7.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0308 1.8278 9.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 -0.2258 -4.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 -0.7673 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -1.7857 -6.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 -2.3361 -4.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 0.5052 -5.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0705 -0.7125 -5.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 0.3643 -3.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4443 -0.6441 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 2.0181 -5.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 0.8712 -5.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1030 2.7574 -3.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1315 1.2400 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4910 3.0684 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0986 2.0070 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 4.3152 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5007 4.7235 -2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 3.6108 -4.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 4.8796 -3.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 3.5718 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.9976 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 2.4206 -4.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0073 3.9437 -3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 1.0585 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 2.4883 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 1.4293 -4.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 1.0949 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 2.5436 -3.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 3.2917 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 4.8712 -3.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 3.9952 -5.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 4.5373 -4.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 6.0013 -4.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 6.0493 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 4.7984 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 7.6156 -3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 6.8562 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 7.0611 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1604 6.2802 -5.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0059 4.7656 -4.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9114 6.2767 -5.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2657 5.2721 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2762 4.7911 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6003 4.1464 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 17 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 16 91 1 0 16 92 1 0 17 93 1 1 18 94 1 0 18 95 1 0 22 96 1 0 22 97 1 0 23 98 1 0 23 99 1 0 24100 1 0 24101 1 0 25102 1 0 25103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 40131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 41136 1 0 45137 1 0 45138 1 0 46139 1 0 46140 1 0 47141 1 0 47142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END